Compound Detail
CHEMBL4862901
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Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL4862901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXRZVMYMQHNYJB-UNXOBOICSA-N |
7
Targets
10
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
578.1
MW (Da)
2.74
ALogP
10
HBA
4
HBD
156.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
EC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 9.0 | 7.915 | 1.0 | 4 |
| OCI-Ly10 CHEMBL4483285 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 7.2 | 7.2 | 63.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| NEDD8 activating enzyme CHEMBL3831283 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18037.34 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 289.06 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18499.84 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 173.44 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 61.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| F | 7.3 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine